2-[5-cyclopropyl-4-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyridazin-3-yl]-4,5-difluoro-3-(6-methoxypyridazin-4-yl)phenol

C28H32F2N6O2 — CID 175836991

About 2-[5-cyclopropyl-4-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyridazin-3-yl]-4,5-difluoro-3-(6-methoxypyridazin-4-yl)phenol

2-[5-cyclopropyl-4-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyridazin-3-yl]-4,5-difluoro-3-(6-methoxypyridazin-4-yl)phenol (PubChem CID 175836991) has the molecular formula C28H32F2N6O2 and a molecular weight of 522.60 g/mol. Its IUPAC name is 2-[5-cyclopropyl-4-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyridazin-3-yl]-4,5-difluoro-3-(6-methoxypyridazin-4-yl)phenol.

Molecular Properties

• Compound Name: 2-[5-cyclopropyl-4-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyridazin-3-yl]-4,5-difluoro-3-(6-methoxypyridazin-4-yl)phenol
• PubChem CID: 175836991
• Molecular Formula: C28H32F2N6O2
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.26
• IUPAC Name: 2-[5-cyclopropyl-4-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyridazin-3-yl]-4,5-difluoro-3-(6-methoxypyridazin-4-yl)phenol
• SMILES: COc1cc(-c2c(F)c(F)cc(O)c2-c2nncc(C3CC3)c2NC2C[C@]3(C)CCC[C@](C)(C2)N3)cnn1
• InChI: InChI=1S/C28H32F2N6O2/c1-27-7-4-8-28(2,36-27)12-17(11-27)33-25-18(15-5-6-15)14-32-35-26(25)23-20(37)10-19(29)24(30)22(23)16-9-21(38-3)34-31-13-16/h9-10,13-15,17,36-37H,4-8,11-12H2,1-3H3,(H,32,33)/t17?,27-,28+
• InChIKey: PIXSMCGIRZUIFT-IHHAEUPFSA-N
• XLogP: 5.34
• TPSA: 105.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclopropyl-4-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyridazin-3-yl]-4,5-difluoro-3-(6-methoxypyridazin-4-yl)phenol?

The IUPAC name of 2-[5-cyclopropyl-4-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyridazin-3-yl]-4,5-difluoro-3-(6-methoxypyridazin-4-yl)phenol (CID 175836991) is 2-[5-cyclopropyl-4-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyridazin-3-yl]-4,5-difluoro-3-(6-methoxypyridazin-4-yl)phenol.

What is the SMILES notation for 2-[5-cyclopropyl-4-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyridazin-3-yl]-4,5-difluoro-3-(6-methoxypyridazin-4-yl)phenol?

The canonical SMILES for 2-[5-cyclopropyl-4-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyridazin-3-yl]-4,5-difluoro-3-(6-methoxypyridazin-4-yl)phenol is COc1cc(-c2c(F)c(F)cc(O)c2-c2nncc(C3CC3)c2NC2C[C@]3(C)CCC[C@](C)(C2)N3)cnn1.

What is the InChIKey of 2-[5-cyclopropyl-4-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyridazin-3-yl]-4,5-difluoro-3-(6-methoxypyridazin-4-yl)phenol?

The InChIKey is PIXSMCGIRZUIFT-IHHAEUPFSA-N. The full InChI is InChI=1S/C28H32F2N6O2/c1-27-7-4-8-28(2,36-27)12-17(11-27)33-25-18(15-5-6-15)14-32-35-26(25)23-20(37)10-19(29)24(30)22(23)16-9-21(38-3)34-31-13-16/h9-10,13-15,17,36-37H,4-8,11-12H2,1-3H3,(H,32,33)/t17?,27-,28+.

What are the key properties of 2-[5-cyclopropyl-4-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyridazin-3-yl]-4,5-difluoro-3-(6-methoxypyridazin-4-yl)phenol?

2-[5-cyclopropyl-4-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyridazin-3-yl]-4,5-difluoro-3-(6-methoxypyridazin-4-yl)phenol has a molecular weight of 522.60 g/mol, XLogP of 5.34, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-cyclopropyl-4-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]pyridazin-3-yl]-4,5-difluoro-3-(6-methoxypyridazin-4-yl)phenol is sourced from PubChem (CID 175836991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).